N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-oxo-2H-chromene-3-carboxamide

• ChemBase编号: 839731
• 分子式: C19H14N4O3
• 平均质量: 346.33946
• 单一同位素质量: 346.10659033
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H14N4O3/c24-18(15-10-13-4-1-2-6-16(13)26-19(15)25)22-11-14-5-3-7-21-17(14)23-9-8-20-12-23/h1-10,12H,11H2,(H,22,24)
• InChIKey: ZXNDACLZFNELGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-oxo-2H-chromene-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-oxochromene-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.365065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2007397
• LogD (pH = 7.4): 1.6278881
• Log P: 1.6517589
• 摩尔折射率: 105.0594 cm^3
• 极化性: 35.712017 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.37
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 4